2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid

C40H42F4O5S4 — CID 176603480

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3SC2C2CCCC32)cc(C2CC3SC2C2CCCC32)cc1C1CC2SC1C1CCCC21
InChIInChI=1S/C40H42F4O5S4/c41-31-33(43)39(53(46,47)48)34(44)32(42)35(31)49-40(45)30-23(25-13-28-17-5-2-8-20(17)37(25)51-28)10-15(22-12-27-16-4-1-7-19(16)36(22)50-27)11-24(30)26-14-29-18-6-3-9-21(18)38(26)52-29/h10-11,16-22,25-29,36-38H,1-9,12-14H2,(H,46,47,48)
InChIKeyWIGRNDGYQAMGFQ-UHFFFAOYSA-N
MW807.03 g/mol
LogP9.87
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176603480) has the molecular formula C40H42F4O5S4 and a molecular weight of 807.03 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid
PubChem CID176603480
Molecular FormulaC40H42F4O5S4
Molecular Weight807.03 g/mol
Exact Mass806.19
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3SC2C2CCCC32)cc(C2CC3SC2C2CCCC32)cc1C1CC2SC1C1CCCC21
InChIInChI=1S/C40H42F4O5S4/c41-31-33(43)39(53(46,47)48)34(44)32(42)35(31)49-40(45)30-23(25-13-28-17-5-2-8-20(17)37(25)51-28)10-15(22-12-27-16-4-1-7-19(16)36(22)50-27)11-24(30)26-14-29-18-6-3-9-21(18)38(26)52-29/h10-11,16-22,25-29,36-38H,1-9,12-14H2,(H,46,47,48)
InChIKeyWIGRNDGYQAMGFQ-UHFFFAOYSA-N
XLogP9.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid (CID 176603480) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3SC2C2CCCC32)cc(C2CC3SC2C2CCCC32)cc1C1CC2SC1C1CCCC21.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid?
The InChIKey is WIGRNDGYQAMGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F4O5S4/c41-31-33(43)39(53(46,47)48)34(44)32(42)35(31)49-40(45)30-23(25-13-28-17-5-2-8-20(17)37(25)51-28)10-15(22-12-27-16-4-1-7-19(16)36(22)50-27)11-24(30)26-14-29-18-6-3-9-21(18)38(26)52-29/h10-11,16-22,25-29,36-38H,1-9,12-14H2,(H,46,47,48).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 807.03 g/mol, XLogP of 9.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176603480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).